Chemical AI: Generative and Discriminative?

EasyChair Preprint 15563

Abstract

Artificial intelligence has transformed many scientific disciplines, and chemistry is no exception(Segler, M)(Baum, Z)(Venkatasubramanian, V.). The application of sophisticated language models to molecular challenges has revealed new frontiers in our predictive abilities—new work, if you like, in the old art of chemoinformatics. Indeed, chemoinformatics seems a natural domain for interaction between big data and artificial intelligence. Our large-scale generative model clearly has no equivalently sized competitor at this time. If chemoinformatics is an interaction between large data sets and significant electronic structure theory, then the BERT models developed for the chemical milieu are truly astonishing.

Keyphrases: AI application, LLM, chemical AI

@booklet{EasyChair:15563,
  author    = {Sarah Zhao},
  title     = {Chemical AI: Generative and Discriminative?},
  howpublished = {EasyChair Preprint 15563},
  year      = {EasyChair, 2024}}